Crystallography Open Database

Information card for entry 4503580

Preview

Coordinates	4503580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H52 N12 Ni3 O20
Calculated formula	C54 H36 N12 Ni3 O20
Title of publication	Self-Penetrating and Interpenetrating 3D Metal−Organic Frameworks Constructed from the Rigid 1,4-Bis(1-imidazolyl)-benzene Ligand and Aromatic Carboxylate
Authors of publication	Qi, Yan; Che, Yun-Xia; Zheng, Ji-Min
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	10
Pages of publication	3602
a	19.631 ± 0.004 Å
b	21.335 ± 0.004 Å
c	16.114 ± 0.003 Å
α	90°
β	91.58 ± 0.03°
γ	90°
Cell volume	6746 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1896
Weighted residual factors for all reflections included in the refinement	0.2207
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179569 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503580.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503580.cif
41644	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503580 via cif-deposit CGI script.	4503580.cif